I. Soli, M. Zemzemi, B. Agoubi, O. Khaldi, K. Khirouni
{"title":"SrTiO3/LaCrO3 异质结构的电子、价带偏移和热电传输特性的计算建模","authors":"I. Soli, M. Zemzemi, B. Agoubi, O. Khaldi, K. Khirouni","doi":"10.1007/s11664-024-11374-5","DOIUrl":null,"url":null,"abstract":"<p>The emergence of new functionalities in transition metal oxides and their interfaces poses an important challenge. Many recent discoveries regarding the polar/nonpolar interface between perovskite oxides open new avenues for modern applications. SrTiO<sub>3</sub>/LaCrO<sub>3</sub> heterostructures are particularly intriguing due to a polar discontinuity along the [001] direction, giving rise to two distinct and controllable interface structures, TiO<sub>2</sub>-LaO and SrO-CrO<sub>2</sub>, which exhibit new and promising electronic and thermoelectric transport properties. Through a combination of first-principles simulations based on density functional theory and the Boltzmann transport equation, we have calculate and discuss the structural, electronic, valence band offset, and thermoelectric properties of SrTiO<sub>3</sub>, LaCrO<sub>3</sub>, and SrTiO<sub>3</sub>/LaCrO<sub>3</sub> heterostructures. The temperature dependence of the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and figure of merit is determined. Furthermore, we highlight the effect of the interface between the polar perovskite LaCrO<sub>3</sub> and the nonpolar SrTiO<sub>3</sub>(001) on the thermoelectric properties, wherein we observed a change in the metal–semiconductor transport behavior. These results constitute an important advancement in our understanding of the thermoelectric properties at polar/nonpolar perovskite oxide interfaces.</p>","PeriodicalId":626,"journal":{"name":"Journal of Electronic Materials","volume":null,"pages":null},"PeriodicalIF":2.2000,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Computational Modeling of Electronic, Valence Band Offset, and Thermoelectric Transport Properties of SrTiO3/LaCrO3 Heterostructures\",\"authors\":\"I. Soli, M. Zemzemi, B. Agoubi, O. Khaldi, K. Khirouni\",\"doi\":\"10.1007/s11664-024-11374-5\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The emergence of new functionalities in transition metal oxides and their interfaces poses an important challenge. Many recent discoveries regarding the polar/nonpolar interface between perovskite oxides open new avenues for modern applications. SrTiO<sub>3</sub>/LaCrO<sub>3</sub> heterostructures are particularly intriguing due to a polar discontinuity along the [001] direction, giving rise to two distinct and controllable interface structures, TiO<sub>2</sub>-LaO and SrO-CrO<sub>2</sub>, which exhibit new and promising electronic and thermoelectric transport properties. Through a combination of first-principles simulations based on density functional theory and the Boltzmann transport equation, we have calculate and discuss the structural, electronic, valence band offset, and thermoelectric properties of SrTiO<sub>3</sub>, LaCrO<sub>3</sub>, and SrTiO<sub>3</sub>/LaCrO<sub>3</sub> heterostructures. The temperature dependence of the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and figure of merit is determined. Furthermore, we highlight the effect of the interface between the polar perovskite LaCrO<sub>3</sub> and the nonpolar SrTiO<sub>3</sub>(001) on the thermoelectric properties, wherein we observed a change in the metal–semiconductor transport behavior. These results constitute an important advancement in our understanding of the thermoelectric properties at polar/nonpolar perovskite oxide interfaces.</p>\",\"PeriodicalId\":626,\"journal\":{\"name\":\"Journal of Electronic Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.2000,\"publicationDate\":\"2024-09-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Electronic Materials\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.1007/s11664-024-11374-5\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"ENGINEERING, ELECTRICAL & ELECTRONIC\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Electronic Materials","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1007/s11664-024-11374-5","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"ENGINEERING, ELECTRICAL & ELECTRONIC","Score":null,"Total":0}
Computational Modeling of Electronic, Valence Band Offset, and Thermoelectric Transport Properties of SrTiO3/LaCrO3 Heterostructures
The emergence of new functionalities in transition metal oxides and their interfaces poses an important challenge. Many recent discoveries regarding the polar/nonpolar interface between perovskite oxides open new avenues for modern applications. SrTiO3/LaCrO3 heterostructures are particularly intriguing due to a polar discontinuity along the [001] direction, giving rise to two distinct and controllable interface structures, TiO2-LaO and SrO-CrO2, which exhibit new and promising electronic and thermoelectric transport properties. Through a combination of first-principles simulations based on density functional theory and the Boltzmann transport equation, we have calculate and discuss the structural, electronic, valence band offset, and thermoelectric properties of SrTiO3, LaCrO3, and SrTiO3/LaCrO3 heterostructures. The temperature dependence of the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and figure of merit is determined. Furthermore, we highlight the effect of the interface between the polar perovskite LaCrO3 and the nonpolar SrTiO3(001) on the thermoelectric properties, wherein we observed a change in the metal–semiconductor transport behavior. These results constitute an important advancement in our understanding of the thermoelectric properties at polar/nonpolar perovskite oxide interfaces.
期刊介绍:
The Journal of Electronic Materials (JEM) reports monthly on the science and technology of electronic materials, while examining new applications for semiconductors, magnetic alloys, dielectrics, nanoscale materials, and photonic materials. The journal welcomes articles on methods for preparing and evaluating the chemical, physical, electronic, and optical properties of these materials. Specific areas of interest are materials for state-of-the-art transistors, nanotechnology, electronic packaging, detectors, emitters, metallization, superconductivity, and energy applications.
Review papers on current topics enable individuals in the field of electronics to keep abreast of activities in areas peripheral to their own. JEM also selects papers from conferences such as the Electronic Materials Conference, the U.S. Workshop on the Physics and Chemistry of II-VI Materials, and the International Conference on Thermoelectrics. It benefits both specialists and non-specialists in the electronic materials field.
A journal of The Minerals, Metals & Materials Society.